GENERAL INFO

Title: 000231956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1088.22938617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8441 3.0134 0.8910 3.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6641 -169.4757 -136.7958 -15.1754 11.6217 -2.8521

JOB |

Energies

Energy Value Units
SCF Done: -1088.22937048 Eh
Zero-point correction 0.299710 Eh
Thermal correction to Energy 0.320872 Eh
Thermal correction to Enthalpy 0.321816 Eh
Thermal correction to Gibbs Free Energy 0.247644 Eh
Sum of electronic and zero-point Energies -1087.929661 Eh
Sum of electronic and thermal Energies -1087.908498 Eh
Sum of electronic and thermal Enthalpies -1087.907554 Eh
Sum of electronic and thermal Free Energies -1087.981726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1006 -2.1842 1.1863 3.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6440 -160.1380 -139.8413 0.3353 -10.5636 11.0404

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